Crystallography Open Database

Information card for entry 4108121

Preview

Coordinates	4108121.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H41 N O3 S
Calculated formula	C33 H41 N O3 S
SMILES	c12ccccc1CC[C@@H]1[C@]2(C)CC[C@@H](C1(C)C)[C@H](c1ccccc1)OCCNS(=O)(=O)c1ccc(C)cc1.c12ccccc1CC[C@H]1[C@@]2(C)CC[C@H](C1(C)C)[C@@H](c1ccccc1)OCCNS(=O)(=O)c1ccc(C)cc1
Title of publication	Bioinspired Polyene Cyclization Promoted by Intermolecular Chiral Acetal-SnCl4 or Chiral N-Acetal-TiCl4: Investigation of the Mechanism and Identification of the Key Intermediates
Authors of publication	Yu-Jun Zhao; Teck-Peng Loh
Journal of publication	Journal of the American Chemical Society
Year of publication	2008
Journal volume	130
Pages of publication	10024 - 10029
a	19.423 ± 0.002 Å
b	10.0634 ± 0.0013 Å
c	30.456 ± 0.004 Å
α	90°
β	94.994 ± 0.004°
γ	90°
Cell volume	5930.4 ± 1.3 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1287
Residual factor for significantly intense reflections	0.0775
Weighted residual factors for significantly intense reflections	0.2118
Weighted residual factors for all reflections included in the refinement	0.2494
Goodness-of-fit parameter for all reflections included in the refinement	1.056
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178827 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/81.	4108121.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4108121.cif
56457	2012-05-11	cif/ Adding structures of 4108121 via cif-deposit CGI script.	4108121.cif